GENERAL INFO

Title: 000096385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.274158594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4241 0.9632 -0.0591 1.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1362 -76.8586 -95.4810 -1.2165 -0.0809 -0.7647

JOB |

Energies

Energy Value Units
SCF Done: -616.274091036 Eh
Zero-point correction 0.237065 Eh
Thermal correction to Energy 0.250397 Eh
Thermal correction to Enthalpy 0.251341 Eh
Thermal correction to Gibbs Free Energy 0.194802 Eh
Sum of electronic and zero-point Energies -616.037026 Eh
Sum of electronic and thermal Energies -616.023694 Eh
Sum of electronic and thermal Enthalpies -616.022750 Eh
Sum of electronic and thermal Free Energies -616.079289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4773 -0.9397 -0.0175 1.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9886 -76.8638 -95.5136 -1.4202 0.0536 -0.1257

Report data Creative Commons License
This HTML file Creative Commons License